2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide

C30H33FN6O2 — CID 91369998

IUPAC2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESN#CN(/C(N)=N/c1ccc(Oc2ccc(F)cc2)cc1)C(Cc1ccccc1)C(=O)NCCCN1CCCC1
InChIInChI=1S/C30H33FN6O2/c31-24-9-13-26(14-10-24)39-27-15-11-25(12-16-27)35-30(33)37(22-32)28(21-23-7-2-1-3-8-23)29(38)34-17-6-20-36-18-4-5-19-36/h1-3,7-16,28H,4-6,17-21H2,(H2,33,35)(H,34,38)
InChIKeyCDWYXMAXRUTLBF-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.56
Rot. Bonds11

About 2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide

2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide (PubChem CID 91369998) has the molecular formula C30H33FN6O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
PubChem CID91369998
Molecular FormulaC30H33FN6O2
Molecular Weight528.63 g/mol
Exact Mass528.26
IUPAC Name2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESN#CN(/C(N)=N/c1ccc(Oc2ccc(F)cc2)cc1)C(Cc1ccccc1)C(=O)NCCCN1CCCC1
InChIInChI=1S/C30H33FN6O2/c31-24-9-13-26(14-10-24)39-27-15-11-25(12-16-27)35-30(33)37(22-32)28(21-23-7-2-1-3-8-23)29(38)34-17-6-20-36-18-4-5-19-36/h1-3,7-16,28H,4-6,17-21H2,(H2,33,35)(H,34,38)
InChIKeyCDWYXMAXRUTLBF-UHFFFAOYSA-N
XLogP4.56
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 90723349
(2R)-2-(4-fluorophenoxy)-N-(3-piperidin-1-ylpropyl)butanamide
CID 28576885
N-[3-(azepan-1-yl)propyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56510564
2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 70338434
(3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 10324175
(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 143047113
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098
3-[4-(4-fluorophenoxy)phenyl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide
CID 67303730
phenyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 60668667
[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
CID 87084293
1-[3-[(2-phenoxybenzoyl)amino]propyl]piperidine-3-carboxamide
CID 51134727
3-piperidin-1-ylpropyl N-(4-phenoxyphenyl)carbamate
CID 11035624

Frequently Asked Questions

What is the IUPAC name of 2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The IUPAC name of 2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide (CID 91369998) is 2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide.
What is the SMILES notation for 2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The canonical SMILES for 2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide is N#CN(/C(N)=N/c1ccc(Oc2ccc(F)cc2)cc1)C(Cc1ccccc1)C(=O)NCCCN1CCCC1.
What is the InChIKey of 2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The InChIKey is CDWYXMAXRUTLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2/c31-24-9-13-26(14-10-24)39-27-15-11-25(12-16-27)35-30(33)37(22-32)28(21-23-7-2-1-3-8-23)29(38)34-17-6-20-36-18-4-5-19-36/h1-3,7-16,28H,4-6,17-21H2,(H2,33,35)(H,34,38).
What are the key properties of 2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide has a molecular weight of 528.63 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide is sourced from PubChem (CID 91369998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).